MMsINC Database Search


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MMsINC code: MMs02754712

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(NC(=O)COc2cc(ccc2)C)cc1

InChI:

InChI=1/C22H22N2O4S/c1-17-7-6-10-20(15-17)28-16-22(25)23-18-11-13-21(14-12-18)29(26,27)24(2)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.529 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.64303	SlogP: 3.83762	Reactive groups: 0

Topological Properties
Globularity: 0.0432326	Sterimol/B1: 3.31324	Sterimol/B2: 3.71696	Sterimol/B3: 5.35803
Sterimol/B4: 6.83326	Sterimol/L: 19.8547

Surface and Volume Properties
Accessible surface: 690.961	Positive charged surface: 409.228	Negative charged surface: 281.733	Volume: 381.75
Hydrophobic surface: 587.806	Hydrophilic surface: 103.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.